caa a22 4500 37891121X CHVBK 20180305123542.0 cr unu---uuuuu 161128e20040101xx s 000 0 eng 10.1351/pac200476050907 doi (NATIONALLICENCE)gruyter-10.1351/pac200476050907 Predicting drug metabolism: Concepts and challenges [Elektronische Daten] [B. Testa, A.-L. Balmat, Anthony Long] The paper begins with a discussion of the needs and goals of metabolic predictions in early drug research. Major difficulties toward this objective are examined, mainly the various substrate and product selectivities characteristic of drug metabolism. In a second part, we classify and summarize the major in silico methods used to predict drug metabolism. A discrimination is thus made between "local ”and "global ”systems. In the last part of the paper, the program METEOR is presented and evaluated using the published metabolic data of 10 substrates. © 2013 Walter de Gruyter GmbH, Berlin/Boston Testa B. Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut Balmat A.-L Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut Long Anthony Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut Pure and Applied Chemistry De Gruyter 76/5(2004-01-01), 907-914 0033-4545 76:5<907 2004 76 pac https://doi.org/10.1351/pac200476050907 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1351/pac200476050907 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Testa B. Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut NATIONALLICENCE 700 1- Balmat A.-L Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut NATIONALLICENCE 700 1- Long Anthony Institute of Medicinal Chemistry, University of Lausanne, CH-1015 Lausanne, Switzerland;&gt; Lhasa Ltd., Department of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK aut NATIONALLICENCE 773 0- Pure and Applied Chemistry De Gruyter 76/5(2004-01-01), 907-914 0033-4545 76:5<907 2004 76 pac CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter